methyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate

C19H19NO4S — CID 15956219

IUPACmethyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate
SMILESCOC(=O)C(C#N)C1C(=O)C(C)=C(C)C(=O)C1Sc1ccc(C)cc1
InChIInChI=1S/C19H19NO4S/c1-10-5-7-13(8-6-10)25-18-15(14(9-20)19(23)24-4)16(21)11(2)12(3)17(18)22/h5-8,14-15,18H,1-4H3
InChIKeyDIWXZVWUCWEQRU-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.87
Rot. Bonds4

About methyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate

methyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate (PubChem CID 15956219) has the molecular formula C19H19NO4S and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate
PubChem CID15956219
Molecular FormulaC19H19NO4S
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Namemethyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate
SMILESCOC(=O)C(C#N)C1C(=O)C(C)=C(C)C(=O)C1Sc1ccc(C)cc1
InChIInChI=1S/C19H19NO4S/c1-10-5-7-13(8-6-10)25-18-15(14(9-20)19(23)24-4)16(21)11(2)12(3)17(18)22/h5-8,14-15,18H,1-4H3
InChIKeyDIWXZVWUCWEQRU-UHFFFAOYSA-N
XLogP2.87
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxo-cyclohex-3-en-1-yl]acetate
CID 15956220
Methyl 2-cyano-2-[4,5-dimethyl-2-(3-methylphenyl)sulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
CID 44409719
Methyl 2-cyano-2-[4,5-dimethyl-2-(4-methylphenyl)sulfanyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
CID 44409740
Methyl 2-cyano-2-[2-(3,4-dimethylphenyl)sulfanyl-4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
CID 44409741
Methyl 2-cyano-2-(3,4-dimethyl-2,5-dioxo-6-phenylsulfanyl-cyclohex-3-en-1-yl)acetate
CID 15956218
Methyl 2-cyano-2-[3,4-dimethyl-6-(m-tolylsulfanyl)-2,5-dioxo-cyclohex-3-en-1-yl]acetate
CID 15956221
Methyl 2-cyano-2-[6-(3,4-dimethylphenyl)sulfanyl-3,4-dimethyl-2,5-dioxo-cyclohex-3-en-1-yl]acetate
CID 15956224
Methyl 2-cyano-4-(4-cyanophenyl)sulfanyl-4-phenylbutanoate
CID 132518259
methyl 2-[(1R,2S)-2-[(S)-cyano(phenylsulfanyl)methyl]-5-oxocyclopentyl]acetate
CID 139056997
methyl (E,6S)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate
CID 146170140
methyl (E)-8-cyano-6-(4-phenylsulfanylphenyl)oct-7-enoate
CID 164666533
Ethyl 2-[4-[(2-cyanocyclohexyl)methylsulfanyl]phenyl]propanoate
CID 12832497

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate?
The IUPAC name of methyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate (CID 15956219) is methyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate is COC(=O)C(C#N)C1C(=O)C(C)=C(C)C(=O)C1Sc1ccc(C)cc1.
What is the InChIKey of methyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate?
The InChIKey is DIWXZVWUCWEQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4S/c1-10-5-7-13(8-6-10)25-18-15(14(9-20)19(23)24-4)16(21)11(2)12(3)17(18)22/h5-8,14-15,18H,1-4H3.
What are the key properties of methyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate?
methyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate has a molecular weight of 357.43 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[3,4-dimethyl-6-(4-methylphenyl)sulfanyl-2,5-dioxocyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 15956219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).